Vibrational Frequencies calculated at B3PW91/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
3234 |
3109 |
0.00 |
|
|
|
2 |
A1' |
1180 |
1134 |
0.00 |
|
|
|
3 |
A1' |
966 |
929 |
0.00 |
|
|
|
4 |
A2' |
1409 |
1354 |
0.00 |
|
|
|
5 |
A2' |
1068 |
1027 |
0.00 |
|
|
|
6 |
A2" |
964 |
927 |
1.72 |
|
|
|
7 |
A2" |
779 |
749 |
43.85 |
|
|
|
8 |
E' |
3224 |
3099 |
20.28 |
|
|
|
8 |
E' |
3224 |
3099 |
20.28 |
|
|
|
9 |
E' |
1508 |
1450 |
52.03 |
|
|
|
9 |
E' |
1508 |
1450 |
52.03 |
|
|
|
10 |
E' |
1424 |
1368 |
101.87 |
|
|
|
10 |
E' |
1424 |
1368 |
101.87 |
|
|
|
11 |
E' |
1152 |
1108 |
0.30 |
|
|
|
11 |
E' |
1152 |
1108 |
0.30 |
|
|
|
12 |
E' |
692 |
665 |
18.57 |
|
|
|
12 |
E' |
692 |
665 |
18.57 |
|
|
|
13 |
E" |
1049 |
1008 |
0.00 |
|
|
|
13 |
E" |
1049 |
1008 |
0.00 |
|
|
|
14 |
E" |
363 |
349 |
0.00 |
|
|
|
14 |
E" |
363 |
349 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14211.6 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 13660.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.202 |
|
|
|
2 |
C |
0.202 |
|
|
|
3 |
C |
0.202 |
|
|
|
4 |
N |
-0.477 |
|
|
|
5 |
N |
-0.477 |
|
|
|
6 |
N |
-0.477 |
|
|
|
7 |
H |
0.275 |
|
|
|
8 |
H |
0.275 |
|
|
|
9 |
H |
0.275 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.781 |
0.000 |
0.000 |
y |
0.000 |
-34.781 |
0.000 |
z |
0.000 |
0.000 |
-34.219 |
|
Traceless |
| x | y | z |
x |
-0.281 |
0.000 |
0.000 |
y |
0.000 |
-0.281 |
0.000 |
z |
0.000 |
0.000 |
0.563 |
|
Polar |
3z2-r2 | 1.125 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
110.085 |
(<r2>)1/2 |
10.492 |